[
  {
    "molid": "mol30160",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)C2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.113834857940674,
        "relative_population": 0.4641598793681973
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O",
        "std_free_energy": -5.143172264099121,
        "relative_population": 0.47797884139073205
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -10.595059394836426,
        "relative_population": 0.9983347552863095
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]